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ASINEX-ZINC04908128

 MMsINC code: MMs00402398
Type: Neutral
Formula: C26H31N3O2
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CC(=O)N1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C26H31N3O2/c30-25(28-15-7-11-19-8-4-5-14-24(19)28)18-29-22-12-6-13-23(29)17-21(16-22)27-26(31)20-9-2-1-3-10-20/h1-5,8-10,14,21-23H,6-7,11-13,15-18H2,(H,27,31)/t21-,22-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.01151  SlogP: 3.78127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125018  Sterimol/B1: 2.37163  Sterimol/B2: 3.53886  Sterimol/B3: 4.44412
  Sterimol/B4: 10.2509  Sterimol/L: 17.6854 
 
 Surface and Volume Properties
  Accessible surface: 699.924  Positive charged surface: 462.139  Negative charged surface: 237.785  Volume: 415.5
  Hydrophobic surface: 652.407  Hydrophilic surface: 47.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00402399
ASINEX-ZINC04908128